10256
  -OEChem-10210915402D

 18 19  0     0  0  0  0  0  0999 V2000
    5.9674    1.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -1.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.4113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    1.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
10256

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
158

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAjhngY8wPLJkACoAzx3xACCgCA1AiAI2aE4ZNgIIPrAlZGEIYhgkADIyccciMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-indole-3-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
1H-indole-3-carboxaldehyde

> <PUBCHEM_IUPAC_NAME>
1H-indole-3-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-indole-3-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-indole-3-carbaldehyde

> <PUBCHEM_NIST_INCHI>
InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H

> <PUBCHEM_NIST_INCHIKEY>
OLNJUISKUQQNIM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
145.052764

> <PUBCHEM_MOLECULAR_FORMULA>
C9H7NO

> <PUBCHEM_MOLECULAR_WEIGHT>
145.15798

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)C=O

> <PUBCHEM_CACTVS_TPSA>
32.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
145.052764

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_SUBSTANCE_ID>
10686

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C08493

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 487-89-8
KNApSAcK: C00000112
PDB-CCD: I3A

> <PUBCHEM_SUBSTANCE_SYNONYM>
487-89-8
C08493
Indole-3-carbaldehyde
Indole-3-carboxaldehyde

> <PUBCHEM_GENERIC_REGISTRY_NAME>
487-89-8

> <PUBCHEM_XREF_EXT_ID>
C08493

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C08493

> <PUBCHEM_CID_ASSOCIATIONS>
10256  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  4  8
2  6  8
3  4  8
3  5  8
3  7  8
4  8  8
5  6  8
7  9  8
8  10  8
9  10  8

$$$$